Mn2V2O7
Mn2V2O7 is a stable semiconducting oxide material utilized in the study of oxygen-evolution catalysis.
About Mn2V2O7
Mn2V2O7 is a thermodynamically stable oxide that functions as a semiconducting material. Its position on the convex hull underscores its structural integrity, making it a reliable candidate for research into catalytic processes involving oxygen evolution.
As a member of the oxide oxygen-evolution catalyst class, this compound is studied for its electronic properties and potential to facilitate efficient electrochemical reactions. Its structural diversity is highlighted by numerous reported configurations across major materials databases.
Key Properties
Cross-validated computational properties for Mn2V2O7, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Mn2V2O7. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Mn2V2O7, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 1.30 | 0.0000 | -2.338 | — |
| C2/m (No. 12) | monoclinic | 1.21 | 0.0000 | -8.786 | 3.94 |
| C2/m (No. 12) | monoclinic | 0.12 | 0.0000 | -2.202 | — |
| C2 (No. 5) | monoclinic | 1.24 | 0.0002 | -8.786 | 3.67 |
| — | — | 1.23 | 0.0021 | -2.336 | — |
| C2/m (No. 12) | monoclinic | 0.12 | 0.0021 | -2.200 | — |
| P-1 (No. 2) | triclinic | 1.46 | 0.0039 | -8.782 | 3.63 |
| — | — | 0.79 | 0.1033 | -2.235 | — |
| — | — | 0.44 | 0.1162 | -2.222 | — |
| P1 (No. 1) | triclinic | 1.20 | 0.1609 | -8.625 | 3.86 |
| — | — | 0.46 | 0.2263 | -2.112 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.80 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mn2V2O7.
Applications
Where Mn2V2O7 is used.
Frequently Asked Questions
Common questions about Mn2V2O7, answered from cross-validated data.
What is Mn2V2O7?
Mn2V2O7 is a stable semiconducting oxide material utilized in the study of oxygen-evolution catalysis.
What is Mn2V2O7 used for?
What is the band gap of Mn2V2O7?
Is Mn2V2O7 a metal, semiconductor, or insulator?
Is Mn2V2O7 thermodynamically stable?
What is the crystal structure of Mn2V2O7?
What is the density of Mn2V2O7?
How many polymorphs of Mn2V2O7 are known?
How is Mn2V2O7 synthesized?
What elements does Mn2V2O7 contain?
Where does the data for Mn2V2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxide oxygen-evolution catalysts, Mn2V2O7 occupies a distinct niche compared to transition metal-based siblings like NiO or LiMn2O4. While many members of this class are optimized for battery electrode performance, Mn2V2O7 is specifically evaluated for its catalytic activity in oxygen-evolving environments, offering a different structural and electronic profile than the more common layered oxides like LiCoO2.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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